(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol

C22H26FNO2 — CID 52939977

IUPAC(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
SMILESCCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIInChI=1S/C22H26FNO2/c1-2-9-24-10-7-16-12-17(26-11-4-8-23)14-18-21(16)19(24)13-15-5-3-6-20(25)22(15)18/h3,5-6,12,14,19,25H,2,4,7-11,13H2,1H3/t19-/m1/s1
InChIKeyFVKWMLJXSQTSBS-LJQANCHMSA-N
MW355.45 g/mol
LogP4.66
Rot. Bonds6

About (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol

(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol (PubChem CID 52939977) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol.

Molecular Properties

Compound Name(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
PubChem CID52939977
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
SMILESCCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIInChI=1S/C22H26FNO2/c1-2-9-24-10-7-16-12-17(26-11-4-8-23)14-18-21(16)19(24)13-15-5-3-6-20(25)22(15)18/h3,5-6,12,14,19,25H,2,4,7-11,13H2,1H3/t19-/m1/s1
InChIKeyFVKWMLJXSQTSBS-LJQANCHMSA-N
XLogP4.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol?
The IUPAC name of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol (CID 52939977) is (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol.
What is the SMILES notation for (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol?
The canonical SMILES for (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol is CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3.
What is the InChIKey of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol?
The InChIKey is FVKWMLJXSQTSBS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-2-9-24-10-7-16-12-17(26-11-4-8-23)14-18-21(16)19(24)13-15-5-3-6-20(25)22(15)18/h3,5-6,12,14,19,25H,2,4,7-11,13H2,1H3/t19-/m1/s1.
What are the key properties of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol?
(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol has a molecular weight of 355.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol is sourced from PubChem (CID 52939977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).